1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide

C15H21F3IN3O — CID 111464806

IUPAC1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
SMILESCC/N=C(\NCC)NC1CC1c1ccccc1OC(F)(F)F.I
InChIInChI=1S/C15H20F3N3O.HI/c1-3-19-14(20-4-2)21-12-9-11(12)10-7-5-6-8-13(10)22-15(16,17)18;/h5-8,11-12H,3-4,9H2,1-2H3,(H2,19,20,21);1H
InChIKeyDTHLHQVXQIKWFJ-UHFFFAOYSA-N
MW443.25 g/mol
LogP3.63
Rot. Bonds5

About 1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide

1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide (PubChem CID 111464806) has the molecular formula C15H21F3IN3O and a molecular weight of 443.25 g/mol. Its IUPAC name is 1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
PubChem CID111464806
Molecular FormulaC15H21F3IN3O
Molecular Weight443.25 g/mol
Exact Mass443.07
IUPAC Name1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
SMILESCC/N=C(\NCC)NC1CC1c1ccccc1OC(F)(F)F.I
InChIInChI=1S/C15H20F3N3O.HI/c1-3-19-14(20-4-2)21-12-9-11(12)10-7-5-6-8-13(10)22-15(16,17)18;/h5-8,11-12H,3-4,9H2,1-2H3,(H2,19,20,21);1H
InChIKeyDTHLHQVXQIKWFJ-UHFFFAOYSA-N
XLogP3.63
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111775585
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111773294
1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111464814
2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111772028
2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111774301
1,2-diethyl-3-(2-phenylcyclopropyl)guanidine
CID 47091817
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111773314
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111773487
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109474139
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111896762
2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111819324
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3-methoxypropyl)guanidine
CID 110976217

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide (CID 111464806) is 1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide is CC/N=C(\NCC)NC1CC1c1ccccc1OC(F)(F)F.I.
What is the InChIKey of 1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
The InChIKey is DTHLHQVXQIKWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O.HI/c1-3-19-14(20-4-2)21-12-9-11(12)10-7-5-6-8-13(10)22-15(16,17)18;/h5-8,11-12H,3-4,9H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide has a molecular weight of 443.25 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111464806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).